69188
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.7088   -0.7077    0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.4779    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    0.9817   -0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.1384    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -0.5791    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.3960    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -1.1342    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.1071   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.1531   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -1.3502    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -0.2688   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.0913    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -1.5707    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -1.9720    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.0502   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.7885   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    0.8809   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    2.1682   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -2.3331    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -0.3843   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69188

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
12
5
10
13
8
11
2
3
4
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.15
11 0.16
14 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 -0.62
4 0.09
5 0.28
6 0.63
7 -0.15
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 3 4 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00010E4400000006

>  <PUBCHEM_MMFF94_ENERGY>
26.1473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18340223928962158972
11206711 2 18335976510879717223
12032990 46 18336266863981486171
12897270 3 18407757057888770478
12932764 1 18408036325231198707
13024252 1 16950004729616152019
14325111 11 18334573512388477170
15219456 202 18270675492977530344
15775835 57 18114462249733321473
16945 1 18339351994465724419
19973954 147 18338792424620267337
20201158 50 18272088279525222694
20279233 1 18131909356330867838
20281407 28 18412829100864791194
21293036 1 18341618122495991974
23552423 10 18115020926146843035
23559900 14 18340763742338271386
2748010 2 18265887154372104513
369184 2 13614237079388410555
528716 315 18114192950936303510
7364860 26 18197780122803863488

>  <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.68
1.34
0.8
3.1
0.08
-0.07
-0.77
-1.43
-0.53
0.12
0.39
0.06
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.278

>  <PUBCHEM_SHAPE_VOLUME>
120.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
